8GVD
 
 | |
8GVY
 | |
8B56
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GD-9 | | 分子名称: | (2~{S})-4-(2-chloranylethanoyl)-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5, BROMIDE ION, ... | | 著者 | Straeter, N, Muller, C.E, Claff, T, Sylvester, K, Weisse, R, Gao, S, Song, L, Liu, X, Zhan, P. | | 登録日 | 2022-09-21 | | 公開日 | 2023-08-09 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.823 Å) | | 主引用文献 | Discovery and Crystallographic Studies of Nonpeptidic Piperazine Derivatives as Covalent SARS-CoV-2 Main Protease Inhibitors.
J.Med.Chem., 65, 2022
|
|
8AEB
 | | SARS-CoV-2 Main Protease complexed with N-(pyridin-3-ylmethyl)thioformamide | | 分子名称: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N-(pyridin-3-ylmethyl)thioformamide, ... | | 著者 | Hanoulle, X, Charton, J, Deprez, B. | | 登録日 | 2022-07-12 | | 公開日 | 2023-03-15 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | | 主引用文献 | Novel dithiocarbamates selectively inhibit 3CL protease of SARS-CoV-2 and other coronaviruses.
Eur.J.Med.Chem., 250, 2023
|
|
8BFO
 | |
8BGA
 | | Structure of Mpro in complex with FGA146 | | 分子名称: | 3C-like proteinase nsp5, 4-methoxy-~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-4-nitro-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]-1~{H}-indole-2-carboxamide | | 著者 | Medrano, F.J, Romero, A. | | 登録日 | 2022-10-27 | | 公開日 | 2023-11-08 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.982 Å) | | 主引用文献 | Peptidyl nitroalkene inhibitors of main protease rationalized by computational and crystallographic investigations as antivirals against SARS-CoV-2.
Commun Chem, 7, 2024
|
|
8BGD
 | | Structure of Mpro from SARS-CoV-2 in complex with FGA147 | | 分子名称: | (phenylmethyl) N-[(2S)-4-methyl-1-[[(2S)-4-nitro-1-[(3R)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate, 3C-like proteinase nsp5 | | 著者 | Medrano, F.J, Romero, A. | | 登録日 | 2022-10-27 | | 公開日 | 2023-11-08 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.621 Å) | | 主引用文献 | Peptidyl Nitroalkenes Inhibit SARS-CoV-2 Main Protease and Block Virus Replication
To Be Published
|
|
8BFQ
 | |
7W9G
 | | Complex structure of Mpro with ebselen-derivative inhibitor | | 分子名称: | 3C-like proteinase nsp5, SELENIUM ATOM | | 著者 | Sahoo, P, Kumar, A. | | 登録日 | 2021-12-09 | | 公開日 | 2022-12-14 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Detailed Insights into the Inhibitory Mechanism of New Ebselen Derivatives against Main Protease (M pro ) of Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2).
Acs Pharmacol Transl Sci, 6, 2023
|
|
7YGQ
 | | Crystal structure of SARS main protease in complex with inhibitor YH-53 | | 分子名称: | 3C-like proteinase nsp5, N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | | 著者 | Lin, C, Zhong, F.L, Zhou, X.L, Zeng, P, Zhang, J, Li, J. | | 登録日 | 2022-07-12 | | 公開日 | 2022-12-21 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | | 主引用文献 | Structural Basis for the Inhibition of Coronaviral Main Proteases by a Benzothiazole-Based Inhibitor.
Viruses, 14, 2022
|
|
7XQ7
 | | The complex structure of WT-Mpro | | 分子名称: | 3C-like proteinase nsp5, SODIUM ION | | 著者 | Sahoo, P, Lenka, D.R, Kumar, A. | | 登録日 | 2022-05-06 | | 公開日 | 2023-03-01 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Detailed Insights into the Inhibitory Mechanism of New Ebselen Derivatives against Main Protease (M pro ) of Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2).
Acs Pharmacol Transl Sci, 6, 2023
|
|
7XQ6
 | | The complex structure of mutant Mpro with inhibitor | | 分子名称: | 3C-like proteinase nsp5, CHLORIDE ION | | 著者 | Sahoo, P, Lenka, D.R, Kumar, A. | | 登録日 | 2022-05-06 | | 公開日 | 2023-03-01 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Detailed Insights into the Inhibitory Mechanism of New Ebselen Derivatives against Main Protease (M pro ) of Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2).
Acs Pharmacol Transl Sci, 6, 2023
|
|
7WHC
 | |
7WQB
 | | SARS-CoV-2 main protease mutant (P168A) in complex with MG-132 | | 分子名称: | 3C-like proteinase nsp5, MAGNESIUM ION, N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide | | 著者 | Wang, Y.C, Yang, C.S, Hou, M.H, Tsai, C.L, Chen, Y. | | 登録日 | 2022-01-25 | | 公開日 | 2023-08-02 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | SARS-CoV-2 main protease mutant (P168A) in complex with MG-132
To Be Published
|
|
7Z59
 | | SARS-CoV-2 main protease (Mpro) covalently modified with a penicillin derivative | | 分子名称: | (3S)-4-[[2,4-bis(fluoranyl)phenyl]methoxy]-2-methyl-4-oxidanylidene-3-[[(Z)-3-oxidanylidene-2-(2-phenoxyethanoylamino)prop-1-enyl]amino]butane-2-sulfinic acid, 1,2-ETHANEDIOL, 3C-like proteinase nsp5 | | 著者 | Owen, C.D, Malla, T.R, Brewitz, L, Lukacik, P, Strain-Damerell, C, Mikolajek, H, Muntean, D.G, Aslam, H, Salah, E, Tumber, A, Schofield, C.J, Walsh, M.A. | | 登録日 | 2022-03-08 | | 公開日 | 2022-06-29 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Penicillin Derivatives Inhibit the SARS-CoV-2 Main Protease by Reaction with Its Nucleophilic Cysteine.
J.Med.Chem., 65, 2022
|
|
7Z0P
 | | SARS-COV2 Main Protease in complex with inhibitor MG-131 | | 分子名称: | (1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, SODIUM ION | | 著者 | El Kilani, H, Hilgenfeld, R. | | 登録日 | 2022-02-23 | | 公開日 | 2022-04-27 | | 最終更新日 | 2024-09-18 | | 実験手法 | X-RAY DIFFRACTION (2.52 Å) | | 主引用文献 | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease.
Molecules, 27, 2022
|
|
7ZB7
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) variant Y54F at 1.63 A resolution | | 分子名称: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, GLYCEROL | | 著者 | Paknia, E, Rabe von Pappenheim, F, Funk, L.-M, Tittmann, K, Chari, A. | | 登録日 | 2022-03-23 | | 公開日 | 2022-06-01 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | Multiple redox switches of the SARS-CoV-2 main protease in vitro provide opportunities for drug design.
Nat Commun, 15, 2024
|
|
7ZB6
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) variant C44S at 2.12 A resolution | | 分子名称: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | 著者 | Paknia, E, Rabe von Pappenheim, F, Funk, L.-M, Tittmann, K, Chari, A. | | 登録日 | 2022-03-23 | | 公開日 | 2022-06-01 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | | 主引用文献 | Multiple redox switches of the SARS-CoV-2 main protease in vitro provide opportunities for drug design.
Nat Commun, 15, 2024
|
|
7ZB8
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) variant K61A at 2.48 A resolution | | 分子名称: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | 著者 | Paknia, E, Rabe von Pappenheim, F, Funk, L.-M, Tittmann, K, Chari, A. | | 登録日 | 2022-03-23 | | 公開日 | 2022-06-01 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | Multiple redox switches of the SARS-CoV-2 main protease in vitro provide opportunities for drug design.
Nat Commun, 15, 2024
|
|
7Z3U
 | | Crystal structure of SARS-CoV-2 Main Protease after incubation with Sulfo-Calpeptin | | 分子名称: | 3C-like proteinase nsp5, CHLORIDE ION, Calpetin, ... | | 著者 | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | | 登録日 | 2022-03-02 | | 公開日 | 2023-03-22 | | 最終更新日 | 2024-07-10 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
|
|
7Z2K
 | | Crystal structure of SARS-CoV-2 Main Protease in orthorhombic space group p212121 | | 分子名称: | 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | | 登録日 | 2022-02-28 | | 公開日 | 2023-03-22 | | 最終更新日 | 2024-07-31 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | SARS-CoV-2 M pro responds to oxidation by forming disulfide and NOS/SONOS bonds.
Nat Commun, 15, 2024
|
|
7Z4S
 | | Crystal structure of SARS-CoV-2 Mpro in complex with cyclic peptide GM4 including unnatural amino acids. | | 分子名称: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Owen, C.D, Miura, T, Malla, T, Lukacik, L, Strain-Damerell, C.M, Tumber, A, Brewitz, L, McDonough, M.A, Salah, E, Terasaka, N, Katoh, T, Kawamura, A, Schofield, C.J, Suga, H, Walsh, M.A. | | 登録日 | 2022-03-04 | | 公開日 | 2023-03-22 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | In vitro selection of macrocyclic peptide inhibitors containing cyclic gamma 2,4 -amino acids targeting the SARS-CoV-2 main protease.
Nat.Chem., 15, 2023
|
|
8HHT
 | | Crystal structure of the SARS-CoV-2 main protease in complex with Hit-1 | | 分子名称: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]benzamide | | 著者 | Zeng, R, Xie, L.W, Huang, C, Wang, K, Liu, Y.Z, Yang, S.Y, Lei, J. | | 登録日 | 2022-11-17 | | 公開日 | 2023-03-29 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | A new generation M pro inhibitor with potent activity against SARS-CoV-2 Omicron variants.
Signal Transduct Target Ther, 8, 2023
|
|
8HHU
 | | Crystal structure of the SARS-CoV-2 main protease in complex with SY110 | | 分子名称: | (1~{R})-3,3-bis(fluoranyl)-~{N}-[(2~{R})-3-methoxy-1-oxidanylidene-1-[[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]amino]propan-2-yl]cyclohexane-1-carboxamide, 3C-like proteinase nsp5 | | 著者 | Zeng, R, Xie, L.W, Huang, C, Wang, K, Liu, Y.Z, Yang, S.Y, Lei, J. | | 登録日 | 2022-11-17 | | 公開日 | 2023-03-29 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.258 Å) | | 主引用文献 | A new generation M pro inhibitor with potent activity against SARS-CoV-2 Omicron variants.
Signal Transduct Target Ther, 8, 2023
|
|
8GXI
 | | The crystal structure of SARS-CoV-2 main protease in complex with 14c | | 分子名称: | 3C-like proteinase nsp5, N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-benzofuran-2-carboxamide | | 著者 | Zhao, Y, Zhao, J, Shao, M, Yang, H, Rao, Z. | | 登録日 | 2022-09-20 | | 公開日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | The crystal structure of SARS-CoV-2 main protease in complex with 14c
To Be Published
|
|
